Geometry & MOs

Info

ID:

44743

PubChem CID:

10505692

Reduced:

N2O8H24C27 (1)

Stoich.:

A2B8C24D27 (1)

Weight, g/mol:

504.178418

ΔHf, kcal/mol:

-224.53

Dipole, Da:

4.34

IP(EA), eV:

 -9.52(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[(4-phenylphenyl)methoxy]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

COCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4

DOS

IR

Vibrations